Isoamyl hexanoate

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  • Identifiers

    CAS number
    2198-61-0

    Molecular formula
    C11H22O2

    SMILES
    CCCCCC(=O)OCCC(C)C

    Retention indicies (RI)

    • DB5: 1248.0
    • Carbowax: 1451.0

  • Odor profile

    Fruity 97.0%
    Green 82.27%
    Apple 72.59%
    Winey 60.08%
    Sweet 59.27%
    Banana 57.49%
    Pineapple 56.83%
    Oily 48.8%
    Herbal 47.81%
    Waxy 45.57%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 225.00 to 226.00 °C. @ 760.00 mm Hg

    Flash point est.
    83.95 ˚C

    Solubility expt.

    • Soluble in ethanol and fixed oils, insoluble in glycerol, propylene glycol and water
    • 1ml in 3ml 80% ethanol (in ethanol)

  • Synonyms

    • Isopentyl hexanoate
    • ISOAMYL HEXANOATE
    • 2198-61-0
    • Isoamyl caproate
    • 3-Methylbutyl hexanoate
    • Hexanoic acid, 3-methylbutyl ester
    • Isopentyl caproate
    • Isopentyl-n-hexanoate
    • Hexanoic acid, isopentyl ester
    • Isopentyl alcohol, hexanoate
    • FEMA No. 2075
    • Isoamyl hexanoate (natural)
    • iso-Amyl n-hexanoate
    • 3-methylbutyl caproate
    • 694171CHWH
    • EINECS 218-600-8
    • Caproic acid isopentyl ester
    • BRN 1760611
    • AI3-00573
    • ISOAMYL HEXANOATE [FCC]
    • DTXSID7062245
    • ISOAMYL HEXANOATE [FHFI]
    • CHEBI:87542
    • Hexanoic Acid Isoamyl Ester
    • 3-02-00-00727 (Beilstein Handbook Reference)
    • Hexanoic Acid Isopentyl Ester
    • Iso Amyl Caproate
    • MFCD00027280
    • starbld0009576
    • Fema2075
    • n-Caproic acid isoamyl ester
    • SCHEMBL873505
    • UNII-694171CHWH
    • CHEMBL4647691
    • DTXCID2036582
    • FEMA 2075
    • CAA19861
    • LMFA07010760
    • AKOS015903311
    • LS-14023
    • CS-0328309
    • H0109
    • I0899
    • NS00012659
    • D90799
    • Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate)
    • Q27159714
    • Hexanoic Acid Isopentyl Ester (contains 2-Methylbutyl Hexanoate)
    • 218-600-8
    • 289-392-4

  • Applications

    Isoamyl hexanoate, mixture of isomers (CAS 2198-61-0), is an ester prized for its sweet ripe-banana fragrance and is widely employed as a flavouring additive in soft drinks, syrups, confectionery, baked goods, ice cream, wine, tobacco flavourings and other processed foods; it is likewise incorporated into perfumes, air fresheners, shampoos, body washes, lip balms and scented candles to impart a fresh, fruity nuance; beyond perfumery it functions as a co-solvent in paints, printing inks, crop-protection formulations, as a diluent for 3-D printing inks, as an analytical standard for monitoring beer and wine fermentations and microbiological studies, and as a versatile intermediate in organic synthesis at both laboratory and industrial scales.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9178.8
    methanol 8597.55
    isopropanol 7130.54
    water 0.81
    ethyl acetate 6554.39
    n-propanol 5681.56
    acetone 10035.93
    n-butanol 5440.88
    acetonitrile 5446.5
    DMF 5578.57
    toluene 1568.73
    isobutanol 4373.76
    1,4-dioxane 7127.8
    methyl acetate 3923.21
    THF 10076.35
    2-butanone 5592.25
    n-pentanol 3199.07
    sec-butanol 4960.73
    n-hexane 1088.05
    ethylene glycol 620.81
    NMP 4180.06
    cyclohexane 1941.81
    DMSO 5851.78
    n-butyl acetate 5171.48
    n-octanol 1454.67
    chloroform 10081.08
    n-propyl acetate 3299.43
    acetic acid 6289.62
    dichloromethane 8608.04
    cyclohexanone 8700.05
    propylene glycol 1291.46
    isopropyl acetate 3911.89
    DMAc 3260.03
    2-ethoxyethanol 2789.35
    isopentanol 4543.14
    n-heptane 506.92
    ethyl formate 3191.57
    1,2-dichloroethane 5883.12
    n-hexanol 3511.01
    2-methoxyethanol 5196.43
    isobutyl acetate 1878.68
    tetrachloromethane 1371.63
    n-pentyl acetate 2386.0
    transcutol 9387.72
    n-heptanol 1317.04
    ethylbenzene 925.86
    MIBK 2666.87
    2-propoxyethanol 3904.4
    tert-butanol 7177.6
    MTBE 5373.55
    2-butoxyethanol 2090.06
    propionic acid 3551.39
    o-xylene 918.51
    formic acid 1175.56
    diethyl ether 5474.64
    m-xylene 1034.99
    p-xylene 1395.21
    chlorobenzene 2785.61
    dimethyl carbonate 750.26
    n-octane 183.83
    formamide 1644.55
    cyclopentanone 6784.93
    2-pentanone 5318.82
    anisole 1732.47
    cyclopentyl methyl ether 4306.91
    gamma-butyrolactone 6435.36
    1-methoxy-2-propanol 3979.89
    pyridine 5773.21
    3-pentanone 2799.29
    furfural 4364.61
    n-dodecane 125.6
    diethylene glycol 2015.82
    diisopropyl ether 1573.38
    tert-amyl alcohol 4873.88
    acetylacetone 4573.82
    n-hexadecane 149.12
    acetophenone 1643.53
    methyl propionate 2896.25
    isopentyl acetate 4232.73
    trichloroethylene 10258.03
    n-nonanol 1217.56
    cyclohexanol 5114.31
    benzyl alcohol 1492.65
    2-ethylhexanol 2066.24
    isooctanol 1062.8
    dipropyl ether 2557.88
    1,2-dichlorobenzene 2228.36
    ethyl lactate 907.14
    propylene carbonate 3702.14
    n-methylformamide 2775.83
    2-pentanol 3813.2
    n-pentane 737.15
    1-propoxy-2-propanol 3229.4
    1-methoxy-2-propyl acetate 2905.37
    2-(2-methoxypropoxy) propanol 1666.15
    mesitylene 688.33
    ε-caprolactone 6427.85
    p-cymene 678.26
    epichlorohydrin 7010.03
    1,1,1-trichloroethane 5913.05
    2-aminoethanol 1726.82
    morpholine-4-carbaldehyde 4202.65
    sulfolane 5533.56
    2,2,4-trimethylpentane 303.83
    2-methyltetrahydrofuran 8195.61
    n-hexyl acetate 3354.54
    isooctane 262.43
    2-(2-butoxyethoxy)ethanol 2592.31
    sec-butyl acetate 2205.23
    tert-butyl acetate 3315.81
    decalin 550.8
    glycerin 1239.34
    diglyme 4488.96
    acrylic acid 2339.0
    isopropyl myristate 1014.52
    n-butyric acid 7453.77
    acetyl acetate 3160.27
    di(2-ethylhexyl) phthalate 804.61
    ethyl propionate 2412.1
    nitromethane 7150.44
    1,2-diethoxyethane 3738.93
    benzonitrile 2601.52
    trioctyl phosphate 623.83
    1-bromopropane 4034.26
    gamma-valerolactone 7721.54
    n-decanol 816.5
    triethyl phosphate 765.24
    4-methyl-2-pentanol 1821.18
    propionitrile 3605.31
    vinylene carbonate 2963.22
    1,1,2-trichlorotrifluoroethane 3884.08
    DMS 1526.2
    cumene 637.53
    2-octanol 1037.8
    2-hexanone 3225.01
    octyl acetate 1267.61
    limonene 1355.58
    1,2-dimethoxyethane 5567.11
    ethyl orthosilicate 780.91
    tributyl phosphate 877.07
    diacetone alcohol 2955.76
    N,N-dimethylaniline 1026.75
    acrylonitrile 3314.57
    aniline 2241.87
    1,3-propanediol 3100.0
    bromobenzene 3006.9
    dibromomethane 6192.9
    1,1,2,2-tetrachloroethane 8173.75
    2-methyl-cyclohexyl acetate 1717.32
    tetrabutyl urea 997.13
    diisobutyl methanol 1104.03
    2-phenylethanol 1729.95
    styrene 1287.82
    dioctyl adipate 1399.18
    dimethyl sulfate 1036.09
    ethyl butyrate 2816.46
    methyl lactate 1099.2
    butyl lactate 1617.63
    diethyl carbonate 1437.01
    propanediol butyl ether 1935.47
    triethyl orthoformate 1451.73
    p-tert-butyltoluene 655.61
    methyl 4-tert-butylbenzoate 1347.6
    morpholine 9821.58
    tert-butylamine 4403.89
    n-dodecanol 592.76
    dimethoxymethane 2919.11
    ethylene carbonate 2990.85
    cyrene 1129.11
    2-ethoxyethyl acetate 2490.68
    2-ethylhexyl acetate 2940.02
    1,2,4-trichlorobenzene 2536.37
    4-methylpyridine 5279.06
    dibutyl ether 2416.64
    2,6-dimethyl-4-heptanol 1104.03
    DEF 4401.08
    dimethyl isosorbide 2468.47
    tetrachloroethylene 5113.32
    eugenol 1280.35
    triacetin 1931.46
    span 80 1939.42
    1,4-butanediol 1051.2
    1,1-dichloroethane 6995.97
    2-methyl-1-pentanol 2561.26
    methyl formate 1828.13
    2-methyl-1-butanol 3741.39
    n-decane 242.5
    butyronitrile 5519.76
    3,7-dimethyl-1-octanol 1470.29
    1-chlorooctane 1037.48
    1-chlorotetradecane 363.74
    n-nonane 257.06
    undecane 166.6
    tert-butylcyclohexane 467.5
    cyclooctane 408.22
    cyclopentanol 4514.04
    tetrahydropyran 9990.61
    tert-amyl methyl ether 2853.34
    2,5,8-trioxanonane 2595.84
    1-hexene 3020.54
    2-isopropoxyethanol 2032.32
    2,2,2-trifluoroethanol 1191.85
    methyl butyrate 3897.6

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Pistacia lentiscus fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.01%
Pistacia lentiscus (Israel) 1b leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.87%
Pistacia lentiscus (Israel) 1a fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.41%
Gingergrass (India) 5 Cymbopogon martini Stapf., var. sofia, fam. Poaceae (Gramineae) 0.47%
Teucrium flavum (Greece) 1a flower Teucrium flavum L. ssp. hellenicum Rech. fil., fam. Lamiaceae (Labiatae) 0.2%
Pistacia lentiscus (Spain) 3 whole plant 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.4%
Cymbopogon giganteus (Mali) Cymbopogon giganteus (Hochst.) Chiov., fam. Poaceae (Gramineae) 0.2%
Pistacia lentiscus (Italy) 1a CO2-extract 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 2.72%
Pistacia lentiscus (Italy) 2a CO2 extract berry 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 1.79%
Pistacia lentiscus (Italy) 3a CO2 extract leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 2.72%
Osage orange fruit, 1a headspace Maclura pomifera (Raf.) Schneid, fam. Moraceae 0.7%
Teucrium melissoides (Iran) Teucrium melissoides Boiss. et Hauskn. ex Boiss., fam.Lamiaceae (Labiatae) 1.4%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%